#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:13:17 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/49/1574947.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574947
loop_
_publ_author_name
'Song, Yanqing'
'Tsuji, Yuta'
'Sugimoto, Kunihisa'
'Kikuchi, Takashi'
'Shi, Yuxin'
'Murakami, Yusuke'
'Hiramatsu, Kotaro'
'Le Ouay, Benjamin'
'Ohba, Masaaki'
'Ohtani, Ryo'
_publ_section_title
;
 A ferroelectric proton conductor with colossal polarization induced by
 in-plane symmetry breaking in a two-dimensional coordination polymer.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13413
_journal_page_last               13421
_journal_paper_doi               10.1039/d4sc08700c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3878(3)
_cell_length_b                   14.3878(3)
_cell_length_c                   18.1690(6)
_cell_measurement_reflns_used    10987
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.3890
_cell_measurement_theta_min      2.2710
_cell_volume                     3761.14(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  64.00   0.50    2.00    --    5.00  45.00  90.00   52
  2  ω    -87.00  63.00   0.50    2.00    --  -10.20  45.00  30.00  300
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.107
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    3.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.643
_refine_diff_density_min         -2.901
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0571P)²+25.7165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4613
_reflns_number_total             5180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08700c2.cif
_cod_data_source_block           mnremecn_200_c_2
_cod_depositor_comments
'Adding full bibliography for 1574937--1574947.cif.'
_cod_original_cell_volume        3761.1(2)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               1574947
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.500(3)
 0.500(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 N8-C21
 1.14 with sigma of 0.02
 N7-C19
 1.14 with sigma of 0.02
 C21-N8
 1.137 with sigma of 0.01
 C19-N7
 1.137 with sigma of 0.01
 C21-C22
 1.456 with sigma of 0.01
 C19-C20
 1.456 with sigma of 0.01
 C20-N7
 2.593 with sigma of 0.02
 C22-N8
 2.593 with sigma of 0.02
 N7-C20
 2.59 with sigma of 0.04
 N8-C22
 2.59 with sigma of 0.04
 Re2-C18 \\sim Re2-C18A
 with sigma of 0.02
 N4-C18 \\sim N4A-C18A
 with sigma of 0.02
 Mn1-C18 \\sim Mn1-C18A
 with sigma of 0.04
 Mn1-N4 \\sim Mn1-N4A
 with sigma of 0.02
 Re2-N4 \\sim Re2-N4A
 with sigma of 0.04
 Re1-N7 \\sim Re2-N8
 with sigma of 0.02
 Re2-N6 \\sim Re1-N5
 with sigma of 0.02
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.02
 C16-C11 \\sim C16-C11A
 with sigma of 0.02
 N2-C9 \\sim N2A-C9A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.02
 Mn1-N3 \\sim Mn1-N3A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 N3-C17 \\sim N3A-C17A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C13-C12 \\sim C13A-C12A
 with sigma of 0.02
 C8-C9 \\sim C8-C9A
 with sigma of 0.02
 Re1-C17 \\sim Re1-C17A
 with sigma of 0.02
 Mn1-C9 \\sim Mn1-C9A
 with sigma of 0.04
 Mn1-C10 \\sim Mn1-C10A
 with sigma of 0.04
 C16-C12 \\sim C16-C12A
 with sigma of 0.04
 C16-C10 \\sim C16-C10A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 Mn1-C17 \\sim Mn1-C17A
 with sigma of 0.04
 N2-C8 \\sim N2A-C8
 with sigma of 0.04
 N3-Re1 \\sim N3A-Re1
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Re2 \\sim C18A \\sim N4A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
N7 \\sim C19 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N8 \\sim C21 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Re2 \\sim N8 \\sim C21 \\sim C22: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re1 \\sim N7 \\sim C19 \\sim C20: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re2 \\sim N6: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
N2 \\sim C10 \\sim C11 \\sim C12 \\sim C9 \\sim C13 \\sim C8 \\sim C14: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13A \\sim C9A \\sim C12A \\sim N2A \\sim C10A \\sim C11A \\sim C8 \\sim C14:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Re2 \\sim C18 \\sim N4 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Re1 \\sim C17A \\sim N3A \\sim Mn1: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Re1 \\sim C17 \\sim N3 \\sim Mn1: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Uanis(C18A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N7, C19, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C9A, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H14A)=Sof(H8BC)=Sof(H8BD)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=
 Sof(C11A)=Sof(C10A)=Sof(H10A)=Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C18A)=
 Sof(N4A)=Sof(N3A)=Sof(C17A)=1-FVAR(1)
 Sof(N2)=Sof(H14)=Sof(N4)=Sof(C11)=Sof(C13)=Sof(H13)=Sof(C18)=Sof(N3)=Sof(C17)=
 Sof(H8AA)=Sof(H8AB)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C12)=Sof(H12)=Sof(C10)=
 Sof(H10)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8AA,H8AB), C8(H8BC,H8BD), C9(H9A,H9B), C9A(H9AA,H9AB)
7.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C14(H14), C14(H14A), C2(H2), C13(H13), C4(H4), C7(H7),
 C5(H5), C12(H12), C10(H10), C13A(H13A), C12A(H12A), C10A(H10A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re2 Re 0.250000 0.250000 0.83177(3) 0.02014(14) Uani 1 4 d DS TU P . .
Mn1 Mn 0.55173(9) 0.05171(9) 0.75032(7) 0.0270(2) Uani 1 1 d D U . . .
C16 C 0.5528(9) 0.1582(9) 0.6128(6) 0.067(4) Uani 1 1 d D . . . .
O2 O 0.5832(6) 0.1443(7) 0.6803(4) 0.077(3) Uani 1 1 d . . . . .
N2 N 0.4357(8) 0.0196(8) 0.6915(6) 0.028(2) Uani 0.588(12) 1 d D U P A 1
C15 C 0.5943(7) 0.2192(7) 0.5695(5) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.646114 0.252995 0.587815 0.052 Uiso 1 1 calc R U . . .
N1 N 0.5043(6) -0.0490(5) 0.8115(5) 0.0415(18) Uani 1 1 d . . . . .
C3 C 0.7352(7) 0.0646(6) 1.0007(5) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.783678 0.092512 1.028564 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5633(8) 0.2358(9) 0.4960(6) 0.053(3) Uani 1 1 d D U . . .
H14 H 0.602171 0.267111 0.461710 0.064 Uiso 0.588(12) 1 calc R U P A 1
H14A H 0.584771 0.289039 0.470100 0.064 Uiso 0.412(12) 1 calc R U P A 2
N4 N 0.4475(7) 0.1440(8) 0.8144(7) 0.023(2) Uani 0.588(12) 1 d D U P A 1
C2 C 0.7220(5) 0.0955(6) 0.9336(5) 0.0347(18) Uani 1 1 d . . . . .
H2 H 0.758644 0.145662 0.915791 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4640(11) 0.1198(12) 0.5861(8) 0.040(4) Uani 0.588(12) 1 d D U P A 1
C6 C 0.6016(7) -0.0207(7) 0.9169(5) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.4766(13) 0.2058(16) 0.4758(10) 0.058(6) Uani 0.588(12) 1 d D U P A 1
H13 H 0.447525 0.229784 0.432833 0.070 Uiso 0.588(12) 1 calc R U P A 1
C4 C 0.6844(8) -0.0053(8) 1.0345(6) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.693757 -0.021495 1.084630 0.064 Uiso 1 1 calc R U . . .
C1 C 0.6530(5) 0.0546(5) 0.8868(4) 0.0252(14) Uani 1 1 d . . . . .
C18 C 0.3766(7) 0.1806(9) 0.8264(8) 0.018(2) Uani 0.588(12) 1 d D U P A 1
O1 O 0.6416(4) 0.0868(4) 0.8191(3) 0.0301(12) Uani 1 1 d . . . . .
N6 N 0.250000 0.250000 0.9228(6) 0.060(4) Uani 1 4 d DS TU P A .
N3 N 0.6401(11) -0.0502(10) 0.6852(8) 0.047(3) Uani 0.588(12) 1 d D U P A 1
Re1 Re 0.750000 -0.250000 0.66773(5) 0.0561(2) Uani 1 4 d DS TU P . .
N5 N 0.750000 -0.250000 0.5792(6) 0.038(3) Uani 1 4 d DS T P A .
C7 C 0.5333(8) -0.0697(6) 0.8782(5) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.505847 -0.121858 0.901843 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6807(13) -0.1207(11) 0.6787(10) 0.047(3) Uani 0.588(12) 1 d D U P A 1
C8 C 0.4334(9) -0.1077(7) 0.7775(6) 0.067(4) Uani 1 1 d D U . . .
H8AA H 0.463068 -0.157843 0.748521 0.081 Uiso 0.588(12) 1 calc R U P A 1
H8AB H 0.393904 -0.136444 0.815834 0.081 Uiso 0.588(12) 1 calc R U P A 1
H8BC H 0.436396 -0.170833 0.798942 0.081 Uiso 0.412(12) 1 calc R U P A 2
H8BD H 0.371064 -0.081713 0.788004 0.081 Uiso 0.412(12) 1 calc R U P A 2
C9 C 0.3773(10) -0.0492(10) 0.7297(8) 0.034(3) Uani 0.588(12) 1 d D U P A 1
H9A H 0.329671 -0.016600 0.759336 0.041 Uiso 0.588(12) 1 calc R U P A 1
H9B H 0.344956 -0.088366 0.692981 0.041 Uiso 0.588(12) 1 calc R U P A 1
C5 C 0.6193(9) -0.0504(8) 0.9911(6) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.585860 -0.101705 1.010674 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4317(15) 0.1399(16) 0.5187(10) 0.066(6) Uani 0.588(12) 1 d D U P A 1
H12 H 0.378171 0.108992 0.500353 0.079 Uiso 0.588(12) 1 calc R U P A 1
C10 C 0.4094(12) 0.0484(13) 0.6321(9) 0.053(4) Uani 0.588(12) 1 d D U P A 1
H10 H 0.352176 0.025697 0.613122 0.063 Uiso 0.588(12) 1 calc R U P A 1
N8 N 0.250000 0.250000 0.7052(8) 0.073(4) Uani 1 4 d DS TU P A .
C21 C 0.250000 0.250000 0.6426(9) 0.092(5) Uani 1 4 d DS TU P . .
C22 C 0.250000 0.250000 0.5628(9) 0.149(10) Uani 1 4 d DS TU P A .
N7 N 0.750000 -0.250000 0.7935(8) 0.088(4) Uani 1 4 d DS TU P A .
C19 C 0.750000 -0.250000 0.8554(8) 0.069(4) Uani 1 4 d DS TU P . .
C20 C 0.750000 -0.250000 0.9357(9) 0.119(8) Uani 1 4 d DS TU P A .
C13A C 0.503(2) 0.1760(15) 0.4628(11) 0.047(7) Uani 0.412(12) 1 d D U P A 2
H13A H 0.479659 0.187634 0.414927 0.057 Uiso 0.412(12) 1 calc R U P A 2
C12A C 0.479(2) 0.0972(16) 0.5021(10) 0.053(6) Uani 0.412(12) 1 d D U P A 2
H12A H 0.441393 0.051346 0.478930 0.064 Uiso 0.412(12) 1 calc R U P A 2
C11A C 0.5062(17) 0.0837(14) 0.5722(9) 0.039(5) Uani 0.412(12) 1 d D U P A 2
C10A C 0.4635(15) 0.0002(12) 0.6115(10) 0.039(5) Uani 0.412(12) 1 d D U P A 2
H10A H 0.425638 -0.040351 0.583115 0.047 Uiso 0.412(12) 1 calc R U P A 2
N2A N 0.4740(16) -0.0185(13) 0.6759(8) 0.039(4) Uani 0.412(12) 1 d D U P A 2
C9A C 0.447(2) -0.1133(16) 0.6991(11) 0.082(7) Uani 0.412(12) 1 d D U P A 2
H9AA H 0.388477 -0.132483 0.674310 0.098 Uiso 0.412(12) 1 calc R U P A 2
H9AB H 0.496092 -0.158623 0.686924 0.098 Uiso 0.412(12) 1 calc R U P A 2
C18A C 0.3716(11) 0.1818(13) 0.8031(11) 0.019(3) Uani 0.412(12) 1 d D U P A 2
N4A N 0.4398(10) 0.1490(12) 0.7849(11) 0.029(3) Uani 0.412(12) 1 d D U P A 2
N3A N 0.6597(13) -0.0638(13) 0.7290(12) 0.045(3) Uani 0.412(12) 1 d D U P A 2
C17A C 0.6971(19) -0.1315(15) 0.7134(14) 0.050(4) Uani 0.412(12) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Re2 C18 174.6(8) 4 3 ?
C18 Re2 C18 174.6(8) 2 . ?
C18 Re2 C18 89.87(4) 3 . ?
C18 Re2 C18 89.87(4) 4 2 ?
C18 Re2 C18 89.87(4) 3 2 ?
C18 Re2 C18 89.87(4) 4 . ?
C18 Re2 N8 87.3(4) 3 . ?
C18 Re2 N8 87.3(4) 2 . ?
C18 Re2 N8 87.3(4) 4 . ?
C18 Re2 N8 87.3(4) . . ?
N6 Re2 C18 92.7(4) . 2 ?
N6 Re2 C18 92.7(4) . 3 ?
N6 Re2 C18 92.7(4) . 4 ?
N6 Re2 C18 92.7(4) . . ?
N6 Re2 N8 180.0 . . ?
N6 Re2 C18A 104.6(6) . 4 ?
N6 Re2 C18A 104.6(6) . 2 ?
N6 Re2 C18A 104.6(6) . . ?
N6 Re2 C18A 104.6(6) . 3 ?
C18A Re2 C18 11.9(6) 2 2 ?
C18A Re2 C18 88.8(9) 2 3 ?
C18A Re2 C18 11.9(6) 3 3 ?
C18A Re2 C18 162.7(8) 4 3 ?
C18A Re2 C18 162.7(8) . 2 ?
C18A Re2 C18 89.9(9) . 3 ?
C18A Re2 C18 88.8(9) 4 2 ?
C18A Re2 C18 89.9(9) 3 2 ?
C18A Re2 N8 75.4(6) 4 . ?
C18A Re2 N8 75.4(6) . . ?
C18A Re2 N8 75.4(6) 3 . ?
C18A Re2 N8 75.4(6) 2 . ?
C18A Re2 C18A 150.9(12) 4 3 ?
C18A Re2 C18A 86.4(3) 3 . ?
C18A Re2 C18A 86.4(3) 3 2 ?
C18A Re2 C18A 86.4(3) 4 . ?
C18A Re2 C18A 86.4(3) 4 2 ?
C18A Re2 C18A 150.9(12) 2 . ?
O2 Mn1 N2 90.2(4) . . ?
O2 Mn1 N1 171.1(3) . . ?
O2 Mn1 N4 95.1(5) . . ?
O2 Mn1 N3 88.3(5) . . ?
O2 Mn1 N2A 92.0(4) . . ?
O2 Mn1 N4A 85.4(6) . . ?
O2 Mn1 N3A 103.4(7) . . ?
N2 Mn1 N4 82.1(5) . . ?
N2 Mn1 N3 92.2(6) . . ?
N1 Mn1 N2 81.0(3) . . ?
N1 Mn1 N4 85.0(4) . . ?
N1 Mn1 N3 90.7(5) . . ?
N1 Mn1 N2A 79.4(4) . . ?
N1 Mn1 N4A 93.1(5) . . ?
N1 Mn1 N3A 78.2(6) . . ?
O1 Mn1 O2 95.4(2) . . ?
O1 Mn1 N2 168.7(4) . . ?
O1 Mn1 N1 93.6(3) . . ?
O1 Mn1 N4 87.5(3) . . ?
O1 Mn1 N3 97.8(5) . . ?
O1 Mn1 N2A 164.6(7) . . ?
O1 Mn1 N4A 98.1(6) . . ?
O1 Mn1 N3A 80.9(5) . . ?
N3 Mn1 N4 173.4(5) . . ?
N2A Mn1 N4A 95.9(9) . . ?
N2A Mn1 N3A 84.3(9) . . ?
N4A Mn1 N3A 171.1(7) . . ?
O2 C16 C15 120.3(10) . . ?
O2 C16 C11 122.5(10) . . ?
O2 C16 C11A 120.7(11) . . ?
C15 C16 C11 116.5(10) . . ?
C15 C16 C11A 113.2(11) . . ?
C16 O2 Mn1 130.7(7) . . ?
C9 N2 Mn1 111.9(8) . . ?
C10 N2 Mn1 130.1(10) . . ?
C10 N2 C9 118.0(11) . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C14 121.8(10) . . ?
C14 C15 H15 119.1 . . ?
C7 N1 Mn1 125.6(6) . . ?
C7 N1 C8 118.7(8) . . ?
C8 N1 Mn1 115.7(6) . . ?
C2 C3 H3 117.3 . . ?
C2 C3 C4 125.5(9) . . ?
C4 C3 H3 117.3 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 C15 118.8(12) . . ?
C13 C14 H14 120.6 . . ?
C13A C14 C15 120.4(12) . . ?
C13A C14 H14A 119.8 . . ?
C18 N4 Mn1 156.5(11) . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(9) . . ?
C1 C2 H2 119.6 . . ?
C16 C11 C10 121.0(11) . . ?
C12 C11 C16 121.3(13) . . ?
C12 C11 C10 117.5(13) . . ?
C1 C6 C5 119.7(8) . . ?
C7 C6 C1 123.8(7) . . ?
C7 C6 C5 116.5(9) . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(16) . . ?
C12 C13 H13 120.4 . . ?
C3 C4 H4 121.8 . . ?
C3 C4 C5 116.4(9) . . ?
C5 C4 H4 121.8 . . ?
C6 C1 C2 116.4(7) . . ?
O1 C1 C2 119.5(7) . . ?
O1 C1 C6 124.1(7) . . ?
N4 C18 Re2 171.9(12) . . ?
C1 O1 Mn1 127.7(5) . . ?
C17 N3 Mn1 152.4(15) . . ?
N5 Re1 C17 95.4(5) . 3_545 ?
N5 Re1 C17 95.4(5) . 4_655 ?
N5 Re1 C17 95.4(5) . 2_645 ?
N5 Re1 C17 95.4(5) . . ?
N5 Re1 N7 180.0 . . ?
N5 Re1 C17A 114.0(8) . 3_545 ?
N5 Re1 C17A 114.0(8) . . ?
N5 Re1 C17A 114.0(8) . 4_655 ?
N5 Re1 C17A 114.0(8) . 2_645 ?
C17 Re1 C17 169.2(10) 4_655 3_545 ?
C17 Re1 C17 169.2(10) 2_645 . ?
C17 Re1 C17 89.49(10) 3_545 . ?
C17 Re1 C17 89.49(10) 4_655 2_645 ?
C17 Re1 C17 89.49(10) 4_655 . ?
C17 Re1 C17 89.49(10) 3_545 2_645 ?
C17 Re1 N7 84.6(5) . . ?
C17 Re1 N7 84.6(5) 3_545 . ?
C17 Re1 N7 84.6(5) 4_655 . ?
C17 Re1 N7 84.6(5) 2_645 . ?
C17A Re1 C17 150.4(11) 4_655 3_545 ?
C17A Re1 C17 19.0(7) 3_545 3_545 ?
C17A Re1 C17 84.1(10) 2_645 3_545 ?
C17A Re1 C17 91.5(11) 3_545 2_645 ?
C17A Re1 C17 19.0(7) 2_645 2_645 ?
C17A Re1 C17 84.1(10) 4_655 2_645 ?
C17A Re1 C17 91.5(11) . 3_545 ?
C17A Re1 C17 150.4(11) . 2_645 ?
C17A Re1 N7 66.0(8) 4_655 . ?
C17A Re1 N7 66.0(8) 2_645 . ?
C17A Re1 N7 66.0(8) 3_545 . ?
C17A Re1 N7 66.0(8) . . ?
C17A Re1 C17A 80.5(6) 4_655 . ?
C17A Re1 C17A 132.1(15) 4_655 3_545 ?
C17A Re1 C17A 80.5(6) 3_545 2_645 ?
C17A Re1 C17A 132.1(15) 2_645 . ?
C17A Re1 C17A 80.5(6) 3_545 . ?
C17A Re1 C17A 80.5(6) 4_655 2_645 ?
N1 C7 C6 124.8(8) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
N3 C17 Re1 178.2(16) . . ?
N1 C8 H8AA 110.1 . . ?
N1 C8 H8AB 110.1 . . ?
N1 C8 H8BC 109.4 . . ?
N1 C8 H8BD 109.4 . . ?
H8AA C8 H8AB 108.5 . . ?
H8BC C8 H8BD 108.0 . . ?
C9 C8 N1 107.8(9) . . ?
C9 C8 H8AA 110.1 . . ?
C9 C8 H8AB 110.1 . . ?
C9A C8 N1 111.0(13) . . ?
C9A C8 H8BC 109.4 . . ?
C9A C8 H8BD 109.4 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 N2 110.8(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(10) . . ?
C4 C5 H5 119.5 . . ?
C11 C12 C13 120.0(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N2 C10 C11 123.3(13) . . ?
N2 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C21 N8 Re2 180.0 . . ?
N8 C21 C22 180.0 . . ?
C19 N7 Re1 180.0 . . ?
N7 C19 C20 180.0 . . ?
C14 C13A H13A 121.6 . . ?
C14 C13A C12A 116.9(17) . . ?
C12A C13A H13A 121.6 . . ?
C13A C12A H12A 119.0 . . ?
C11A C12A C13A 122.0(17) . . ?
C11A C12A H12A 119.0 . . ?
C16 C11A C10A 121.7(13) . . ?
C12A C11A C16 120.3(15) . . ?
C12A C11A C10A 116.0(15) . . ?
C11A C10A H10A 117.4 . . ?
N2A C10A C11A 125.2(15) . . ?
N2A C10A H10A 117.4 . . ?
C10A N2A Mn1 127.2(12) . . ?
C10A N2A C9A 116.5(15) . . ?
C9A N2A Mn1 114.6(12) . . ?
C8 C9A N2A 105.4(15) . . ?
C8 C9A H9AA 110.7 . . ?
C8 C9A H9AB 110.7 . . ?
N2A C9A H9AA 110.7 . . ?
N2A C9A H9AB 110.7 . . ?
H9AA C9A H9AB 108.8 . . ?
N4A C18A Re2 175.8(18) . . ?
C18A N4A Mn1 165.3(18) . . ?
C17A N3A Mn1 165(2) . . ?
N3A C17A Re1 169(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re2 C18 2.079(9) 4 ?
Re2 C18 2.079(9) . ?
Re2 C18 2.079(9) 2 ?
Re2 C18 2.079(9) 3 ?
Re2 N6 1.654(11) . ?
Re2 N8 2.299(14) . ?
Re2 C18A 2.073(11) . ?
Re2 C18A 2.073(11) 2 ?
Re2 C18A 2.073(11) 4 ?
Re2 C18A 2.073(11) 3 ?
Mn1 O2 1.897(8) . ?
Mn1 N2 2.036(10) . ?
Mn1 N1 1.950(8) . ?
Mn1 N4 2.317(9) . ?
Mn1 O1 1.868(5) . ?
Mn1 N3 2.273(11) . ?
Mn1 N2A 2.024(13) . ?
Mn1 N4A 2.225(12) . ?
Mn1 N3A 2.308(14) . ?
C16 O2 1.318(12) . ?
C16 C15 1.321(14) . ?
C16 C11 1.474(16) . ?
C16 C11A 1.464(18) . ?
N2 C9 1.472(15) . ?
N2 C10 1.216(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.428(15) . ?
N1 C7 1.317(11) . ?
N1 C8 1.460(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.312(14) . ?
C3 C4 1.387(16) . ?
C14 H14 0.9500 . ?
C14 H14A 0.9500 . ?
C14 C13 1.371(19) . ?
C14 C13A 1.36(2) . ?
N4 C18 1.169(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.435(10) . ?
C11 C12 1.342(19) . ?
C11 C10 1.540(19) . ?
C6 C1 1.421(12) . ?
C6 C7 1.399(12) . ?
C6 C5 1.437(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(14) . ?
C1 O1 1.324(9) . ?
N3 C17 1.176(19) . ?
Re1 N5 1.609(11) . ?
Re1 C17 2.120(15) . ?
Re1 C17 2.120(15) 2_645 ?
Re1 C17 2.120(15) 3_545 ?
Re1 C17 2.120(15) 4_655 ?
Re1 N7 2.285(14) . ?
Re1 C17A 2.043(17) 3_545 ?
Re1 C17A 2.043(17) . ?
Re1 C17A 2.043(17) 4_655 ?
Re1 C17A 2.043(17) 2_645 ?
C7 H7 0.9500 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.453(14) . ?
C8 C9A 1.44(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
N8 C21 1.137(8) . ?
C21 C22 1.450(9) . ?
N7 C19 1.125(8) . ?
C19 C20 1.459(9) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.39(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.35(2) . ?
C11A C10A 1.53(2) . ?
C10A H10A 0.9500 . ?
C10A N2A 1.211(19) . ?
N2A C9A 1.480(19) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C18A N4A 1.137(15) . ?
N3A C17A 1.15(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N2 C9 C8 -27.5(14) . . . . ?
Mn1 N2 C10 C11 1(3) . . . . ?
Mn1 N1 C7 C6 1.9(17) . . . . ?
Mn1 N1 C8 C9 -34.3(12) . . . . ?
Mn1 N1 C8 C9A 30.7(18) . . . . ?
Mn1 N2A C9A C8 34(3) . . . . ?
Mn1 N3A C17A Re1 49(20) . . . . ?
C16 C15 C14 C13 16(2) . . . . ?
C16 C15 C14 C13A -14(3) . . . . ?
C16 C11 C12 C13 -7(4) . . . . ?
C16 C11 C10 N2 0(3) . . . . ?
C16 C11A C10A N2A -10(4) . . . . ?
O2 Mn1 O1 C1 173.3(6) . . . . ?
O2 C16 C15 C14 179.8(12) . . . . ?
O2 C16 C11 C12 175.7(19) . . . . ?
O2 C16 C11 C10 -10(3) . . . . ?
O2 C16 C11A C12A -177(2) . . . . ?
O2 C16 C11A C10A 20(3) . . . . ?
N2 Mn1 O2 C16 -16.1(13) . . . . ?
N2 Mn1 O1 C1 54(2) . . . . ?
C15 C16 O2 Mn1 -170.0(10) . . . . ?
C15 C16 C11 C12 6(3) . . . . ?
C15 C16 C11 C10 -179.8(15) . . . . ?
C15 C16 C11A C12A -24(3) . . . . ?
C15 C16 C11A C10A 173.0(19) . . . . ?
C15 C14 C13 C12 -17(3) . . . . ?
C15 C14 C13A C12A -3(4) . . . . ?
N1 Mn1 O1 C1 -6.4(6) . . . . ?
N1 C8 C9 N2 38.6(14) . . . . ?
N1 C8 C9A N2A -40(3) . . . . ?
C3 C2 C1 C6 -0.6(11) . . . . ?
C3 C2 C1 O1 -179.6(7) . . . . ?
C3 C4 C5 C6 -4.4(18) . . . . ?
C14 C13 C12 C11 13(4) . . . . ?
C14 C13A C12A C11A 5(5) . . . . ?
N4 Mn1 O2 C16 -98.2(13) . . . . ?
N4 Mn1 O1 C1 78.4(6) . . . . ?
C2 C3 C4 C5 5.2(16) . . . . ?
C2 C1 O1 Mn1 -175.2(5) . . . . ?
C11 C16 O2 Mn1 20(2) . . . . ?
C11 C16 C15 C14 -10(2) . . . . ?
C6 C1 O1 Mn1 5.8(11) . . . . ?
C4 C3 C2 C1 -2.7(14) . . . . ?
C1 C6 C7 N1 -4.4(19) . . . . ?
C1 C6 C5 C4 1.5(18) . . . . ?
O1 Mn1 O2 C16 173.8(13) . . . . ?
N3 Mn1 O2 C16 76.2(14) . . . . ?
N3 Mn1 O1 C1 -97.6(7) . . . . ?
C7 N1 C8 C9 148.3(11) . . . . ?
C7 N1 C8 C9A -146.7(17) . . . . ?
C7 C6 C1 C2 -178.5(10) . . . . ?
C7 C6 C1 O1 0.5(15) . . . . ?
C7 C6 C5 C4 -178.9(12) . . . . ?
C8 N1 C7 C6 179.0(12) . . . . ?
C9 N2 C10 C11 -179.6(16) . . . . ?
C5 C6 C1 C2 1.1(13) . . . . ?
C5 C6 C1 O1 -180.0(9) . . . . ?
C5 C6 C7 N1 176.0(12) . . . . ?
C12 C11 C10 N2 174(2) . . . . ?
C10 N2 C9 C8 152.7(16) . . . . ?
C10 C11 C12 C13 178(2) . . . . ?
C13A C12A C11A C16 8(5) . . . . ?
C13A C12A C11A C10A 172(3) . . . . ?
C12A C11A C10A N2A -174(3) . . . . ?
C11A C16 O2 Mn1 -19(2) . . . . ?
C11A C16 C15 C14 27(2) . . . . ?
C11A C10A N2A Mn1 -1(4) . . . . ?
C11A C10A N2A C9A -165(3) . . . . ?
C10A N2A C9A C8 -160(2) . . . . ?
N2A Mn1 O2 C16 7.4(15) . . . . ?
N2A Mn1 O1 C1 -69(2) . . . . ?
N4A Mn1 O2 C16 -88.4(14) . . . . ?
N4A Mn1 O1 C1 87.2(7) . . . . ?
N3A Mn1 O2 C16 92.0(14) . . . . ?
N3A Mn1 O1 C1 -83.9(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.500(3)
2 0.500(3)
